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All results from a given calculation for CH2BOH (hydroxy(methylene)borane)

using model chemistry: MP2/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-139.712097
Energy at 298.15K-139.714241
HF Energy-139.208214
Nuclear repulsion energy54.806005
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3835 3655 180.54      
2 A' 3196 3046 12.10      
3 A' 1786 1702 393.32      
4 A' 1359 1295 2.35      
5 A' 991 944 153.58      
6 A' 937 893 17.52      
7 A' 622 593 72.75      
8 A' 364 347 16.71      
9 A" 3285 3130 1.07      
10 A" 780 743 31.64      
11 A" 591 563 80.97      
12 A" 319 304 1.41      

Unscaled Zero Point Vibrational Energy (zpe) 9032.6 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8607.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/aug-cc-pVTZ
ABC
6.92199 0.26864 0.26447

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.040 1.395 0.000
B2 0.040 0.004 0.000
O3 0.040 -1.324 0.000
H4 0.040 1.959 0.922
H5 0.040 1.959 -0.922
H6 -0.838 -1.721 0.000

Atom - Atom Distances (Å)
  C1 B2 O3 H4 H5 H6
C11.39182.71891.08041.08043.2374
B21.39181.32712.16192.16191.9350
O32.71891.32713.40963.40960.9638
H41.08042.16193.40961.84343.8938
H51.08042.16193.40961.84343.8938
H63.23741.93500.96383.89383.8938

picture of hydroxy(methylene)borane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 B2 O3 180.000 B2 C1 H4 121.450
B2 C1 H5 121.450 B2 O3 H6 114.334
H4 C1 H5 117.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability